Structure of PDB 4nra Chain A Binding Site BS01

Receptor Information
>4nra Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV
Ligand information
Ligand ID2LW
InChIInChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3
InChIKeySHHTZAIHGFNPTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N1CCc2c(c3cc(ccc3[nH]2)Cl)C1
CACTVS 3.385CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
ACDLabs 12.01Clc2cc1c3c(nc1cc2)CCN(C(=O)C)C3
FormulaC13 H13 Cl N2 O
Name1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
ChEMBLCHEMBL3110247
DrugBank
ZINCZINC000020729336
PDB chain4nra Chain A Residue 2006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4nra Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P1888 N1944 I1950
Binding residue
(residue number reindexed from 1)		P33 N89 I95
Annotation score1
Binding affinityMOAD: Kd=65uM
PDBbind-CN: -logKd/Ki=4.19,Kd=65uM
BindingDB: IC50=37000nM,Kd=65000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4nra, PDBe:4nra, PDBj:4nra
PDBsum4nra
PubMed24304323
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

[Back to BioLiP]